2-fluoro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 786386
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2F)nnc1SCc1ccccn1
• InChI: InChI=1S/C18H18FN5OS/c1-24-16(9-11-21-17(25)14-7-2-3-8-15(14)19)22-23-18(24)26-12-13-6-4-5-10-20-13/h2-8,10H,9,11-12H2,1H3,(H,21,25)
• InChIKey: RKMZMMGVDLCJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 2-fluoro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 2-fluoro-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.260631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9352368
• LogD (pH = 7.4): 1.958767
• Log P: 1.9590766
• 摩尔折射率: 101.2695 cm^3
• 极化性: 37.435635 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -6.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7